Using device 0 (rank 0, local rank 0, local size 2) : Quadro GP100
Using device 1 (rank 1, local rank 1, local size 2) : Quadro GP100
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on 1 cores, 2 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiGeO AlC H
POSCAR found : 6 types and 223 ions
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 160 x 96 x 64...
creating 32 CUFFT plans with grid size 160 x 96 x 64...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.122924450948E+05 0.12292E+05 -0.38084E+05 2768 0.160E+03
DAV: 2 0.280445819651E+04 -0.94880E+04 -0.91834E+04 3032 0.372E+02
DAV: 3 0.589108101221E+03 -0.22154E+04 -0.21298E+04 3680 0.199E+02
DAV: 4 0.283485927395E+03 -0.30562E+03 -0.28043E+03 3576 0.740E+01
DAV: 5 0.256942390601E+03 -0.26544E+02 -0.25371E+02 4328 0.163E+01 0.368E+03
DAV: 6 0.123358591519E+03 -0.13358E+03 -0.17201E+03 3928 0.581E+01 0.576E+02
DAV: 7 -0.110540045001E+03 -0.23390E+03 -0.33315E+03 3784 0.615E+01 0.762E+02
DAV: 8 0.123166832951E+03 0.23371E+03 -0.83253E+02 3360 0.317E+01 0.751E+02
DAV: 9 0.514133269184E+02 -0.71754E+02 -0.14555E+02 3280 0.157E+01 0.833E+02
DAV: 10 -0.222139800756E+04 -0.22728E+04 -0.68100E+03 4016 0.398E+01 0.126E+03
DAV: 11 -0.193582046314E+04 0.28558E+03 -0.14564E+03 3304 0.362E+01 0.140E+03
DAV: 12 -0.250213326443E+04 -0.56631E+03 -0.62162E+02 3488 0.233E+01 0.146E+03
DAV: 13 -0.820988135055E+03 0.16811E+04 -0.57767E+03 4040 0.445E+01 0.102E+03
DAV: 14 -0.320727973201E+05 -0.31252E+05 -0.23685E+05 5136 0.215E+02 0.148E+03
DAV: 15 -0.325288459568E+05 -0.45605E+03 -0.49885E+04 4432 0.361E+02 0.178E+03
DAV: 16 -0.339208901912E+05 -0.13920E+04 -0.14882E+04 4664 0.169E+02 0.251E+03
DAV: 17 -0.336677766004E+05 0.25311E+03 -0.36786E+03 4752 0.176E+02 0.303E+03
DAV: 18 -0.322715556578E+05 0.13962E+04 -0.27551E+03 4864 0.122E+02 0.326E+03
DAV: 19 -0.318514747032E+05 0.42008E+03 -0.43106E+02 4640 0.527E+01 0.329E+03
DAV: 20 -0.315715311207E+05 0.27994E+03 -0.19621E+02 5032 0.341E+01 0.332E+03
DAV: 21 -0.310528955806E+05 0.51864E+03 -0.14015E+02 4904 0.270E+01 0.335E+03
DAV: 22 -0.305587503955E+05 0.49415E+03 -0.15474E+02 4656 0.280E+01 0.339E+03
DAV: 23 -0.295297159264E+05 0.10290E+04 -0.24309E+02 4856 0.201E+01 0.335E+03
DAV: 24 -0.269735485351E+05 0.25562E+04 -0.90743E+02 4660 0.351E+01 0.322E+03
DAV: 25 -0.221892191605E+05 0.47843E+04 -0.21695E+03 4832 0.856E+01 0.294E+03
DAV: 26 -0.136269817815E+05 0.85622E+04 -0.68337E+03 4928 0.141E+02 0.238E+03
DAV: 27 -0.557689582790E+04 0.80501E+04 -0.10275E+04 4080 0.313E+02 0.179E+03
DAV: 28 -0.478422621765E+04 0.79267E+03 -0.89212E+03 4360 0.195E+02 0.148E+03
DAV: 29 -0.563131903704E+04 -0.84709E+03 -0.51211E+03 4384 0.225E+02 0.127E+03
DAV: 30 -0.514203434510E+04 0.48928E+03 -0.86879E+04 2768 0.934E+02 0.175E+03
DAV: 31 -0.527729169687E+04 -0.13526E+03 -0.26755E+03 4912 0.973E+01 0.113E+03
DAV: 32 -0.450376002200E+04 0.77353E+03 -0.16501E+03 4440 0.143E+02 0.869E+02
DAV: 33 -0.448523965406E+04 0.18520E+02 -0.32834E+03 4744 0.548E+01 0.715E+02
DAV: 34 -0.410180072459E+04 0.38344E+03 -0.46809E+03 4496 0.994E+01 0.687E+02
DAV: 35 -0.414836962375E+04 -0.46569E+02 -0.54250E+02 4692 0.343E+01 0.662E+02
DAV: 36 -0.439739610192E+04 -0.24903E+03 -0.11658E+02 4576 0.185E+01 0.653E+02
DAV: 37 -0.441738186150E+04 -0.19986E+02 -0.27732E+01 4632 0.101E+01 0.642E+02
DAV: 38 -0.444521598045E+04 -0.27834E+02 -0.77996E+01 4024 0.220E+01 0.561E+02
DAV: 39 -0.207340944809E+04 0.23718E+04 -0.88744E+03 4400 0.767E+01 0.502E+02
DAV: 40 -0.373373249685E+04 -0.16603E+04 -0.32897E+04 3648 0.137E+02 0.425E+02
DAV: 41 -0.508268879430E+11 -0.50827E+11 -0.21196E+11 4320 0.677E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1080.00025 new 1080.48357
0.295E+03
DAV: 42 -0.695638627906E+07 0.50820E+11 -0.41154E+07 3136 0.826E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1080.48357 new 1052.55157
0.473E+03
DAV: 43 -0.131057619227E+07 0.56458E+07 -0.64138E+05 3792 0.365E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1052.55157 new 1033.90484
0.147E+03
DAV: 44 -0.660508322686E+06 0.65007E+06 -0.93573E+04 3344 0.362E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1033.90484 new 852.15657
0.130E+03
DAV: 45 -0.548961035764E+08 -0.54236E+08 -0.10212E+05 2820 0.553E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 852.15657 new 793.93724
0.151E+03
DAV: 46 -0.523757955285E+08 0.25203E+07 -0.23397E+06 2956 0.764E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 793.93724 new 727.22242
0.167E+03
DAV: 47 -0.150701206378E+09 -0.98325E+08 -0.39590E+06 3952 0.789E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 727.22242 new 770.91293
0.924E+03
DAV: 48 -0.646464963091E+08 0.86055E+08 -0.10963E+08 4056 0.174E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 770.91293 new 877.56453
0.304E+05
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 6262 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task120597"
export PATH="/home/user/MD/Linux-x86_64/IntelMPI5/bin:$PATH"
export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/MD/Linux-x86_64/IntelMPI5/lib:/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64"
"/home/user/MD/Linux-x86_64/IntelMPI5/bin/mpirun" -r ssh -np 2 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
1
1
*****************************